2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C27H25F5N4O2 — CID 154344622

IUPAC2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=NOc1cccc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C27H25F5N4O2/c1-16(35-38-20-6-3-5-19(13-20)27(30,31)32)22-15-33-17(2)34-26(22)18-9-11-36(12-10-18)25(37)14-21-23(28)7-4-8-24(21)29/h3-8,13,15,18H,9-12,14H2,1-2H3
InChIKeyXRRVWYIQNVFRRH-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.83
Rot. Bonds6

About 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 154344622) has the molecular formula C27H25F5N4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID154344622
Molecular FormulaC27H25F5N4O2
Molecular Weight532.51 g/mol
Exact Mass532.19
IUPAC Name2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=NOc1cccc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C27H25F5N4O2/c1-16(35-38-20-6-3-5-19(13-20)27(30,31)32)22-15-33-17(2)34-26(22)18-9-11-36(12-10-18)25(37)14-21-23(28)7-4-8-24(21)29/h3-8,13,15,18H,9-12,14H2,1-2H3
InChIKeyXRRVWYIQNVFRRH-UHFFFAOYSA-N
XLogP5.83
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 154344622) is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=NOc1cccc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is XRRVWYIQNVFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O2/c1-16(35-38-20-6-3-5-19(13-20)27(30,31)32)22-15-33-17(2)34-26(22)18-9-11-36(12-10-18)25(37)14-21-23(28)7-4-8-24(21)29/h3-8,13,15,18H,9-12,14H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 532.51 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154344622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).